CID 135565060

2-6-capreomycin ia

Structural Information

Molecular Formula
C19H32N12O7
SMILES
C1CNC(=N[C@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CN)CO)N)N
InChI
InChI=1S/C19H32N12O7/c20-3-9-14(34)28-10(5-26-19(23)38)15(35)31-12(8-1-2-24-18(22)30-8)17(37)25-4-7(21)13(33)29-11(6-32)16(36)27-9/h5,7-9,11-12,32H,1-4,6,20-21H2,(H,25,37)(H,27,36)(H,28,34)(H,29,33)(H,31,35)(H3,22,24,30)(H3,23,26,38)/b10-5-/t7-,8+,9-,11-,12-/m0/s1
InChIKey
XFGCTBYTRMLWCB-MRSVHRRQSA-N
Compound name
[(Z)-[(3S,9S,12S,15S)-15-amino-9-(aminomethyl)-3-[(4R)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-12-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.2517 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.25898 221.6
[M+Na]+ 563.24092 225.2
[M+NH4]+ 558.28552 224.3
[M+K]+ 579.21486 222.1
[M-H]- 539.24442 217.1
[M+Na-2H]- 561.22637 232.4
[M]+ 540.25115 222.3
[M]- 540.25225 222.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.